Publications of Alexandre Tkatchenko

Journal Article (101)

2019
Journal Article
Kapil, V., M. Rossi, O. Marsalek, R. Petraglia, Y. Litman, T. Spura, B. Cheng, A. Cuzzocrea, R.H. Meißner, D.M. Wilkins, B.A. Helfrecht, P. Juda, S.P. Bienvenue, W. Fang, J. Kessler, I. Poltavsky, S. Vandenbrande, J. Wieme, C. Corminboeuf, T.D. Kühne, D.E. Manolopoulos, T.E. Markland, J.O. Richardson, A. Tkatchenko, G.A. Tribello, V. Van Speybroeck and M. Ceriotti: i-PI 2.0: A universal force engine for advanced molecular simulations. Computer Physics Communications 236, 214–223 (2019).
Journal Article
Wagner, C., M.F.B. Green, M. Maiworm, P. Leinen, T. Esat, N. Ferri, N. Friedrich, R. Findeisen, A. Tkatchenko, R. Temirov and F.S. Tautz: Quantitative imaging of electric surface potentials with single-atom sensitivity. Nature Materials 18 (8), 853–859 (2019).
2018
Journal Article
Mortazavi, M., J.G. Brandenburg, R.J. Maurer and A. Tkatchenko: Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding. The Journal of Physical Chemistry Letters 9 (2), 399–405 (2018).
Journal Article
Niederhausen, J., Y. Zhang, F. Cheenicode Kabeer, Y. Garmshausen, B.M. Schmidt, Y. Li, K.-F. Braun, S. Hecht, A. Tkatchenko, N. Koch and S.-W. Hla: Subtle Fluorination of Conjugated Molecules Enables Stable Nanoscale Assemblies on Metal Surfaces. The Journal of Physical Chemistry C 122 (33), 18902–18911 (2018).
Journal Article
Zhang, G.-X., A. Reilly, A. Tkatchenko and M. Scheffler: Performance of various density-functional approximations for cohesive properties of 64 bulk solids. New Journal of Physics 20 (6), 063020 (2018).
2017
Journal Article
Chattopadhyaya, M., J. Hermann, I. Poltavsky and A. Tkatchenko: Tuning Intermolecular Interactions with Nanostructured Environments. Chemistry of Materials 29 (6), 2452–2458 (2017).
Journal Article
Cheenicode Kabeer, F., W. Chen, R.J. Madix, C.M. Friend and A. Tkatchenko: First-Principles Study of Alkoxides Adsorbed on Au(111) and Au(110) Surfaces: Assessing the Roles of Noncovalent Interactions and Molecular Structures in Catalysis. The Journal of Physical Chemistry C 121 (50), 27905–27914 (2017).
Journal Article
Chmiela, S., A. Tkatchenko, H.E. Sauceda, I. Poltavsky, K.T. Schütt and K.-R. Müller: Machine learning of accurate energy-conserving molecular force fields. Science Advances 3 (5), e1603015 (2017).
Journal Article
Ferri, N., A. Ambrosetti and A. Tkatchenko: Electronic charge rearrangement at metal/organic interfaces induced by weak van der Waals interactions. Physical Review Materials 1 (2), 026003 (2017).
Journal Article
Folpini, G., K. Reimann, M. Woerner, T. Elsaesser, J. Hoja and A. Tkatchenko: Strong Local-Field Enhancement of the Nonlinear Soft-Mode Response in a Molecular Crystal. Physical Review Letters 119 (09), 097404 (2017).
Journal Article
Hermann, J., D. Alfè and A. Tkatchenko: Nanoscale π–π stacked molecules are bound by collective charge fluctuations. Nature Communications 8, 14052 (2017).
Journal Article
Hermann, J., R.A. DiStasio and A. Tkatchenko: First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications. Chemical Reviews 117 (6), 4714–4758 (2017).
Journal Article
Hoja, J., A.M. Reilly and A. Tkatchenko: First-principles modeling of molecular crystals: structures and stabilities, temperature and pressure. WIREs Computational Molecular Science 7 (1), e1294 (2017).
Journal Article
Liu, W., Y. Jiang, K.-H. Dostert, C. O'Brien, W. Riedel, A.A. Savara, S. Schauermann and A. Tkatchenko: Catalysis beyond frontier molecular orbitals: Selectivity in partial hydrogenation of multi-unsaturated hydrocarbons on metal catalysts. Science Advances 3 (7), e1700939 (2017).
Journal Article
Schütt, K.T., F. Arbabzadah, S. Chmiela, K.R. Müller and A. Tkatchenko: Quantum-chemical insights from deep tensor neural networks. Nature Communications 8, 13890 (2017).
Journal Article
Shtukenberg, A.G., Q. Zhu, D.J. Carter, L. Vogt, J. Hoja, E. Schneider, H. Song, B. Pokroy, I. Polishchuk, A. Tkatchenko, A.R. Oganov, A.L. Rohl, M.E. Tuckerman and B. Kahr: Powder diffraction and crystal structure prediction identify four new coumarin polymorphs. Chemical Science 8 (7), 4926–4940 (2017).
Journal Article
Venkataram, P.S., J. Hermann, A. Tkatchenko and A.W. Rdriguez: Unifying Microscopic and Continuum Treatments of van der Waals and Casimir Interactions. Physical Review Letters 118 (26), 266802 (2017).
2016
Journal Article
Ambrosetti, A., N. Ferri, R.A. DiStasio and A. Tkatchenko: Wavelike Charge Density Fluctuations and van der Waals Interactions at the Nanoscale. Science 351 (6278), 1171–1176 (2016).
Journal Article
Dostert, K.-H., C. O'Brien, W. Liu, W. Riedel, A.A. Savara, A. Tkatchenko, S. Schauermann and H.-J. Freund: Adsorption of isophorone and trimethyl-cyclohexanone on Pd(111): A combination of infrared reflection absorption spectroscopy and density functional theory studies. Surface Science 650, 149–160 (2016).
Journal Article
Flores-Huerta, A.G., A. Tkatchenko and M. Galván: Nature of Hydrogen Bonds and S···S Interactions in the L-Cystine Crystal. The Journal of Physical Chemistry A 120 (24), 4223–4230 (2016).
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